7FUB

Crystal Structure of human cyclic GMP-AMP synthase in complex with 6-(2-chloro-4-methylphenyl)-3-(pyridin-4-ylmethyl)benzimidazole-4-carboxylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-15
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	P 21 2 21
Unit cell lengths	47.588, 60.279, 126.529
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.264 - 1.981
R-factor	0.1925
Rwork	0.188
R-free	0.27300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.15rc1_3423)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	63.260	63.264	2.030
High resolution limit [Å]	1.980	8.860	1.980
Rmerge	0.230	0.027	8.280
Rmeas	0.250	0.030	8.959
Total number of observations	170223
Number of reflections	26109	365	1892
<I/σ(I)>	6.54	36.83	0.26
Completeness [%]	99.9	99.5	99.8
Redundancy	6.52	5.203	6.817
CC(1/2)	0.996	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals